OBGraphSym Class Reference

Handle and perceive graph symmtery for canonical numbering . More...

#include <openbabel/graphsym.h>

List of all members.

Public Member Functions
	OBGraphSym (OBMol *pmol, const OBBitVec *frag_atoms=NULL)
virtual	~OBGraphSym ()
int	GetSymmetry (std::vector< unsigned int > &symmetry_classes)
void	ClearSymmetry ()
Static Public Attributes
static const unsigned int	NoSymmetryClass = 0x7FFFFFFF

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Detailed Description

Handle and perceive graph symmtery for canonical numbering .

Since:

version 2.3

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Constructor & Destructor Documentation

OBGraphSym	(	OBMol *	pmol,
		const OBBitVec *	frag_atoms = NULL
	)

Constructor.

~OBGraphSym

(

)

[virtual]

Destructor.

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Member Function Documentation

int GetSymmetry

(

std::vector< unsigned int > &

symmetry_classes )

Calculate the symmetry classes for the molecule. The result will be stored in symmetry_classes.

The results in symmetry_classes will be ordered by symmetry classes. Use the OBAtom* pointer in the std::pair to match the atoms with the right symmetry classes.

Returns:

The number of symmetry classes.

Referenced by OpenBabel::FindAutomorphisms().

void ClearSymmetry

(

)

Clear the symmetry classes data stored in the molecule specified when construting the OBGraphSym object.

Referenced by OBGraphSym::GetSymmetry().

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Member Data Documentation

const unsigned int NoSymmetryClass = 0x7FFFFFFF [static]

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The documentation for this class was generated from the following files:

• graphsym.h
• graphsym.cpp